Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
ABSTRACT In this study we report the implementation of Gaussian 98 using OpenMP. OpenMP is a standard for parallel programming on shared memory computers. We compare the performance of OpenMP with methods such as Hartree–Fock (HF) and density functional theory (DFT), including first and second derivatives of the energy. In addition we also look at CI-singles (CIS). Performance was investigated with up to 32 processors and compared against the standard version of Gaussian 98.